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ScientificNameLabel
Lagerstannin C (Galloyl-HHDP-gluconic acid)
PHCD compound ID : 5578
Chemical Names :
Lagerstannin C (Galloyl-HHDP-gluconic acid)
Molecular Formula : C27H22O19
Molecular Weight : 650.075528
More Details :
Names & Synonyms: (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxy-propanoic acid , (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxypropanoic acid , (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxypropanoic acid , (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxypropanoic acid , (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexakis(oxidanyl)-8,14-bis(oxidanylidene)-11-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(oxidanyl)propanoic acid , (2R,3R)-3-[(10S,11R)-11-galloyloxy-3,4,5,17,18,19-hexahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxy-propionic acid
Smiles: OC(=O)[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c2O)O)O)O)O)O)O
InChi : InChI=1S/C27H22O19/c28-9-1-6(2-10(29)16(9)32)25(41)45-13-5-44-26(42)7-3-11(30)17(33)19(35)14(7)15-8(4-12(31)18(34)20(15)36)27(43)46-23(13)21(37)22(38)24(39)40/h1-4,13,21-23,28-38H,5H2,(H,39,40)/t13-,21-,22-,23-/m1/s1
InChi Key : InChIKey=HUVLESMCLUQMJM-CJENHJMQSA-N
PubChem ID : 10394485
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 19 Ionization potential : 9.354635
Hydrogen bond donor count : 12 Electric dipole moment : 1.927
XLogP : 1.367 VDW volume : 526.162553
Molecular weight : 650.075528 HOMO-LUMO gap : 8.331000
Herb list :
Refrences & Litretures:
  
943.      Journal:'BMC Complementary and Alternative Medicine'      Year:'2017'      Volume:'17'      Page:'52'      DOI:'10.1186/s12906-017-1561-2'      Title:'Profile of bioactive compounds in Nymphaea alba L. leaves growing in Egypt: hepatoprotective, antioxidant and anti-inflammatory activity'
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